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CeMn3

Alexandria ALEX

Alex-ID: agm010190403 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CeMn3
Alex-ID
agm010190403
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
359.18
ų
Cell a
4.9554
Å
Cell b
4.9554
Å
Cell c
16.8895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn3
Ce
6.00 · 25.0%
Mn
18.00 · 75.0%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-197.5990
eV
Raw total energy
-197.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7608
Total magnetisation
23.4861
μB

Additional Information

Prototype ID

AB3_37_spg194

Decomposition

Mn Ce

Computed at

2024-05-29 22:00:34.827617

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010190403).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010190403
data_agm010190403
_cell_length_a     4.95541
_cell_length_b     4.95541
_cell_length_c     16.88952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.17601
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.66667 0.33333 0.53840 1.00000
  Ce2 Ce 0.33333 0.66667 0.03840 1.00000
  Ce3 Ce 0.33333 0.66667 0.46160 1.00000
  Ce4 Ce 0.66667 0.33333 0.96160 1.00000
  Ce5 Ce 0.66667 0.33333 0.75000 1.00000
  Ce6 Ce 0.33333 0.66667 0.25000 1.00000
  Mn1 Mn 0.33251 0.16626 0.12855 1.00000
  Mn2 Mn 0.83374 0.16626 0.12855 1.00000
  Mn3 Mn 0.83374 0.66749 0.12855 1.00000
  Mn4 Mn 0.66749 0.83374 0.62855 1.00000
  Mn5 Mn 0.16626 0.83374 0.62855 1.00000
  Mn6 Mn 0.16626 0.33251 0.62855 1.00000
  Mn7 Mn 0.16626 0.83374 0.87145 1.00000
  Mn8 Mn 0.66749 0.83374 0.87145 1.00000
  Mn9 Mn 0.16626 0.33251 0.87145 1.00000
  Mn10 Mn 0.83374 0.16626 0.37145 1.00000
  Mn11 Mn 0.33251 0.16626 0.37145 1.00000
  Mn12 Mn 0.83374 0.66749 0.37145 1.00000
  Mn13 Mn 0.66667 0.33333 0.25000 1.00000
  Mn14 Mn 0.33333 0.66667 0.75000 1.00000
  Mn15 Mn 0.00000 0.00000 0.25000 1.00000
  Mn16 Mn 0.00000 0.00000 0.75000 1.00000
  Mn17 Mn 0.00000 0.00000 0.00000 1.00000
  Mn18 Mn 0.00000 0.00000 0.50000 1.00000
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